HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pnma (62) | 6.187 | 13.252 | 8.802 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 6.219 | 13.725 | 8.608 | 90.00 | 90.00 | 90.00 | -505.056 eV | 1.05% | Download CIF |
| MACE-OFF Best | Pnma (62) | 6.180 | 13.228 | 8.796 | 90.00 | 90.00 | 90.00 | -95346.826 kJ/mol | 0.06% | Download CIF |
| UMA | Pnma (62) | 6.280 | 13.681 | 8.985 | 90.00 | 90.00 | 90.00 | -503.287 eV | 1.14% | Download CIF |
| GAFF+MACE | Pnma (62) | 6.166 | 13.607 | 8.687 | 90.00 | 90.00 | 90.00 | -505.015 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 6.056 | 13.028 | 9.128 | 90.00 | 90.00 | 90.00 | -95346.808 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pnma (62) | 6.276 | 13.258 | 9.281 | 90.00 | 90.00 | 90.00 | -503.158 eV | 1.15% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.